2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene

C23H29ClF2O2 — CID 125479166

IUPAC2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene
SMILESCCCCCCOc1ccc(-c2ccc(OCCCCC)c(F)c2Cl)cc1F
InChIInChI=1S/C23H29ClF2O2/c1-3-5-7-9-15-27-20-12-10-17(16-19(20)25)18-11-13-21(23(26)22(18)24)28-14-8-6-4-2/h10-13,16H,3-9,14-15H2,1-2H3
InChIKeyWOKHTPRQVMGGMU-UHFFFAOYSA-N
MW410.93 g/mol
LogP7.81
Rot. Bonds12

About 2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene

2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene (PubChem CID 125479166) has the molecular formula C23H29ClF2O2 and a molecular weight of 410.93 g/mol. Its IUPAC name is 2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene.

Molecular Properties

Compound Name2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene
PubChem CID125479166
Molecular FormulaC23H29ClF2O2
Molecular Weight410.93 g/mol
Exact Mass410.18
IUPAC Name2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene
SMILESCCCCCCOc1ccc(-c2ccc(OCCCCC)c(F)c2Cl)cc1F
InChIInChI=1S/C23H29ClF2O2/c1-3-5-7-9-15-27-20-12-10-17(16-19(20)25)18-11-13-21(23(26)22(18)24)28-14-8-6-4-2/h10-13,16H,3-9,14-15H2,1-2H3
InChIKeyWOKHTPRQVMGGMU-UHFFFAOYSA-N
XLogP7.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene
CID 125479169
1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene
CID 125478968
[2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid
CID 58671908
2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene
CID 161025706
1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene
CID 121369845
1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene
CID 118191581
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid
CID 67899323
2-fluoro-4-(3-fluorophenyl)-1-hexoxybenzene
CID 57117774
1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 23391139
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene?
The IUPAC name of 2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene (CID 125479166) is 2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene.
What is the SMILES notation for 2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene?
The canonical SMILES for 2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene is CCCCCCOc1ccc(-c2ccc(OCCCCC)c(F)c2Cl)cc1F.
What is the InChIKey of 2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene?
The InChIKey is WOKHTPRQVMGGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF2O2/c1-3-5-7-9-15-27-20-12-10-17(16-19(20)25)18-11-13-21(23(26)22(18)24)28-14-8-6-4-2/h10-13,16H,3-9,14-15H2,1-2H3.
What are the key properties of 2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene?
2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene has a molecular weight of 410.93 g/mol, XLogP of 7.81, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene is sourced from PubChem (CID 125479166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).